Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
C132H174F8N12O27S3 — CID 158631239
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtrans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCC3CC3c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1CC(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3[C@H]4CC[C@H](C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
InChIInChI=1S/C46H62F2N4O9S.C43H56F4N4O9S.C43H56F2N4O9S/c1-7-28-36-24-52(38(28)35(53)23-46(22-31(46)40(47)48)43(56)51-62(57,58)45(5)17-18-45)42(55)30(44(2,3)4)21-37(54)61-39-26-14-13-25(19-26)29(39)11-9-8-10-12-33-41(60-36)50-34-20-27(59-6)15-16-32(34)49-33;1-7-26-32-22-51(35(26)30(52)21-42(20-24(42)17-33(44)45)39(55)50-61(56,57)41(5)14-15-41)38(54)27(40(2,3)4)19-34(53)59-31-16-23(31)10-8-9-13-43(46,47)36-37(60-32)49-29-18-25(58-6)11-12-28(29)48-36;1-7-25-33-21-49(36(25)31(50)20-43(19-28(43)37(44)45)40(53)48-59(54,55)42(5)13-14-42)39(52)27(41(2,3)4)18-34(51)57-32-16-23(32)10-8-9-22-15-26(22)35-38(58-33)47-30-17-24(56-6)11-12-29(30)46-35/h15-16,20,25-26,28-31,36,38-40H,7-14,17-19,21-24H2,1-6H3,(H,51,56);11-12,18,23-24,26-27,31-33,35H,7-10,13-17,19-22H2,1-6H3,(H,50,55);11-12,17,22-23,25-28,32-33,36-37H,7-10,13-16,18-21H2,1-6H3,(H,48,53)/t25-,26+,28-,29-,30-,31+,36+,38+,39-,46-;23-,24-,26-,27-,31-,32+,35+,42-;22?,23-,25-,26?,27-,28+,32-,33+,36+,43-/m111/s1
InChIKeyHZFLAGCWIVWRDU-JSNNSSQVSA-N
MW2609.09 g/mol
LogP19.99
Rot. Bonds28
About Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 158631239) has the molecular formula C132H174F8N12O27S3 and a molecular weight of 2609.09 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 158631239 |
| Molecular Formula | C132H174F8N12O27S3 |
| Molecular Weight | 2609.09 g/mol |
| Exact Mass | 2607.16 |
| IUPAC Name | trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide |
| SMILES | CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCC3CC3c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1CC(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3[C@H]4CC[C@H](C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F |
| InChI | InChI=1S/C46H62F2N4O9S.C43H56F4N4O9S.C43H56F2N4O9S/c1-7-28-36-24-52(38(28)35(53)23-46(22-31(46)40(47)48)43(56)51-62(57,58)45(5)17-18-45)42(55)30(44(2,3)4)21-37(54)61-39-26-14-13-25(19-26)29(39)11-9-8-10-12-33-41(60-36)50-34-20-27(59-6)15-16-32(34)49-33;1-7-26-32-22-51(35(26)30(52)21-42(20-24(42)17-33(44)45)39(55)50-61(56,57)41(5)14-15-41)38(54)27(40(2,3)4)19-34(53)59-31-16-23(31)10-8-9-13-43(46,47)36-37(60-32)49-29-18-25(58-6)11-12-28(29)48-36;1-7-25-33-21-49(36(25)31(50)20-43(19-28(43)37(44)45)40(53)48-59(54,55)42(5)13-14-42)39(52)27(41(2,3)4)18-34(51)57-32-16-23(32)10-8-9-22-15-26(22)35-38(58-33)47-30-17-24(56-6)11-12-29(30)46-35/h15-16,20,25-26,28-31,36,38-40H,7-14,17-19,21-24H2,1-6H3,(H,51,56);11-12,18,23-24,26-27,31-33,35H,7-10,13-17,19-22H2,1-6H3,(H,50,55);11-12,17,22-23,25-28,32-33,36-37H,7-10,13-16,18-21H2,1-6H3,(H,48,53)/t25-,26+,28-,29-,30-,31+,36+,38+,39-,46-;23-,24-,26-,27-,31-,32+,35+,42-;22?,23-,25-,26?,27-,28+,32-,33+,36+,43-/m111/s1 |
| InChIKey | HZFLAGCWIVWRDU-JSNNSSQVSA-N |
| XLogP | 19.99 |
| TPSA | 513.48 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 182 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2609.09 |
| LogP ≤ 5 | 19.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 158631239) is trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCC3CC3c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1CC(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3[C@H]4CC[C@H](C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.
What is the InChIKey of Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is HZFLAGCWIVWRDU-JSNNSSQVSA-N. The full InChI is InChI=1S/C46H62F2N4O9S.C43H56F4N4O9S.C43H56F2N4O9S/c1-7-28-36-24-52(38(28)35(53)23-46(22-31(46)40(47)48)43(56)51-62(57,58)45(5)17-18-45)42(55)30(44(2,3)4)21-37(54)61-39-26-14-13-25(19-26)29(39)11-9-8-10-12-33-41(60-36)50-34-20-27(59-6)15-16-32(34)49-33;1-7-26-32-22-51(35(26)30(52)21-42(20-24(42)17-33(44)45)39(55)50-61(56,57)41(5)14-15-41)38(54)27(40(2,3)4)19-34(53)59-31-16-23(31)10-8-9-13-43(46,47)36-37(60-32)49-29-18-25(58-6)11-12-28(29)48-36;1-7-25-33-21-49(36(25)31(50)20-43(19-28(43)37(44)45)40(53)48-59(54,55)42(5)13-14-42)39(52)27(41(2,3)4)18-34(51)57-32-16-23(32)10-8-9-22-15-26(22)35-38(58-33)47-30-17-24(56-6)11-12-29(30)46-35/h15-16,20,25-26,28-31,36,38-40H,7-14,17-19,21-24H2,1-6H3,(H,51,56);11-12,18,23-24,26-27,31-33,35H,7-10,13-17,19-22H2,1-6H3,(H,50,55);11-12,17,22-23,25-28,32-33,36-37H,7-10,13-16,18-21H2,1-6H3,(H,48,53)/t25-,26+,28-,29-,30-,31+,36+,38+,39-,46-;23-,24-,26-,27-,31-,32+,35+,42-;22?,23-,25-,26?,27-,28+,32-,33+,36+,43-/m111/s1.
What are the key properties of Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 2609.09 g/mol, XLogP of 19.99, 28 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1R,2S)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(2,2-difluoroethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-ethyl-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,27-triazahexacyclo[25.2.1.03,12.05,10.013,15.019,21]triaconta-3,5(10),6,8,11-pentaen-28-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaen-21-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 158631239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158631239 — identifiers, structure, computed properties (public domain)
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